anatibant - Moligand™ , Bradykinin B2 receptor antagonist, CAS No.209733-45-9, Bradykinin B2 receptor antagonist

CAS: 209733-45-9 Cat. No.: A607640 분자식: C₃₄H₃₆Cl₂N₆O₅S 분자량: 711.7 PubChem CID: 9831652

GRADE & PURITY Moligand™

Synonyms

UNII-CLO4JRD21F | (2S)-N-(3-(4-Carbamimidoylbenzamido)propyl)-1-(2,4-dichloro-3-((2,4-dimethyl-8-quinolyloxy)methyl)phenylsulfonyl)pyrrolidine-2-carboxamide | LF 16-0687 | GTPL679 | AKOS040747817 | Anatibant | 209733-45-9 (free base) | C20010 | CHEBI:1388

Storage

Room temperature

Specifications

동의어

UNII-CLO4JRD21F | (2S)-N-(3-(4-Carbamimidoylbenzamido)propyl)-1-(2,4-dichloro-3-((2,4-dimethyl-8-quinolyloxy)methyl)phenylsulfonyl)pyrrolidine-2-carboxamide | LF 16-0687 | GTPL679 | AKOS040747817 | Anatibant | 209733-45-9 (free base) | C20010 | CHEBI:1388

사양 및 순도

Moligand™

보관 조건

Room temperature

등급

Moligand™

작업 유형

ANTAGONIST

작동 메커니즘

Bradykinin B2 receptor antagonist

제품 특성

• ALogP: 5

이름과 식별자

• 정식 스마일: CC1=CC(=NC2=C1C=CC=C2OCC3=C(C=CC(=C3Cl)S(=O)(=O)N4CCCC4C(=O)NCCCNC(=O)C5=CC=C(C=C5)C(=N)N)Cl)C
• IUPAC Name: (2S)-N-[3-[(4-carbamimidoylbenzoyl)amino]propyl]-1-[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide
• InChIKey: XUHBBTKJWIBQMY-MHZLTWQESA-N
• INCHI: 1S/C34H36Cl2N6O5S/c1-20-18-21(2)41-31-24(20)6-3-8-28(31)47-19-25-26(35)13-14-29(30(25)36)48(45,46)42-17-4-7-27(42)34(44)40-16-5-15-39-33(43)23-11-9-22(10-12-23)32(37)38/h3,6,8-14,18,27H,4-5,7,15-17,19H2,1-2H3,(H3,37,38)(H,39,43)(H,40,44)/t27-/m0/s1
• 이성체 SMILES: CC1=CC(=NC2=C1C=CC=C2OCC3=C(C=CC(=C3Cl)S(=O)(=O)N4CCC[C@H]4C(=O)NCCCNC(=O)C5=CC=C(C=C5)C(=N)N)Cl)C
• 대체 CAS: 209733-45-9
• PubChem CID: 9831652
• MeSH 용어: 1-((2,4-dichloro-3-(((2,4-dimethylquinolin-8-yl)oxy) methyl)phenyl)sulfonyl)-N-(3-((4-(aminoimethyl) phenyl) carbonylamino)propyl)-2(S)-pyrrolidinecarboxamide;Anatibant;LF 16-0687;LF16-0687;LF16-0687Ms
• 분자량: 711.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Proline and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Proline and derivatives
• Alternative Parents: Alpha amino acid amides Quinolines and derivatives Benzenesulfonamides Benzamides Benzenesulfonyl compounds Pyrrolidinecarboxamides Benzoyl derivatives Dichlorobenzenes Methylpyridines Alkyl aryl ethers Aryl chlorides Organosulfonamides Heteroaromatic compounds Sulfonyls Secondary carboxylic acid amides Carboximidamides Carboxamidines Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Proline or derivatives - Alpha-amino acid amide - Benzenesulfonamide - Quinoline - Benzamide - Benzenesulfonyl group - Benzoic acid or derivatives - Benzoyl - 1,3-dichlorobenzene - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Alkyl aryl ether - Methylpyridine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyridine - Organosulfonic acid amide - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Pyrrolidine - Sulfonyl - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Carboximidamide - Amidine - Ether - Organoheterocyclic compound - Azacycle - Carboxylic acid amidine - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organopnictogen compound - Organochloride - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

관련 대상(인간)

BDKRB2 Tclin B2 bradykinin receptor (2 Activities)

Discover Target: BDKRB2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

화학 및 물리적 특성

• 분자량: 711.700 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 12
• Exact Mass: 710.184 Da
• Monoisotopic Mass: 710.184 Da
• Topological Polar Surface Area: 176.000 Ų
• Heavy Atom Count: 48
• Formal Charge: 0
• Complexity: 1230.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

자주 묻는 질문

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 209733-45-9, the molecular formula is C34H36Cl2N6O5S, and the molecular weight is 711.7 g/mol. InChIKey XUHBBTKJWIBQMY-MHZLTWQESA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.